N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C21H26FN3O4S — CID 24635519

IUPACN-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H26FN3O4S/c1-13(2)19(24-20(26)15-7-9-16(22)10-8-15)21(27)23-17-11-6-14(3)18(12-17)30(28,29)25(4)5/h6-13,19H,1-5H3,(H,23,27)(H,24,26)
InChIKeyKBDPAGRGBNKLOX-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.78
Rot. Bonds7

About N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 24635519) has the molecular formula C21H26FN3O4S and a molecular weight of 435.52 g/mol. Its IUPAC name is N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID24635519
Molecular FormulaC21H26FN3O4S
Molecular Weight435.52 g/mol
Exact Mass435.16
IUPAC NameN-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C21H26FN3O4S/c1-13(2)19(24-20(26)15-7-9-16(22)10-8-15)21(27)23-17-11-6-14(3)18(12-17)30(28,29)25(4)5/h6-13,19H,1-5H3,(H,23,27)(H,24,26)
InChIKeyKBDPAGRGBNKLOX-UHFFFAOYSA-N
XLogP2.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-N-[(2S)-3-methyl-1-(4-methyl-3-sulfamoylanilino)-1-oxobutan-2-yl]benzamide
CID 9256983
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305613
2-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-methylbutanamide
CID 43346422
N-[(2S)-1-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942871
N-[1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55343497
N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55862542
N-[1-[3-(diethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 3430865
4-tert-butyl-N-[(2R)-1-[3-(dimethylsulfamoyl)anilino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 26917326
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
N-[(2S)-1-[[6-(dimethylamino)-3-pyridinyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 30294717

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 24635519) is N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is Cc1ccc(NC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1S(=O)(=O)N(C)C.
What is the InChIKey of N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is KBDPAGRGBNKLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4S/c1-13(2)19(24-20(26)15-7-9-16(22)10-8-15)21(27)23-17-11-6-14(3)18(12-17)30(28,29)25(4)5/h6-13,19H,1-5H3,(H,23,27)(H,24,26).
What are the key properties of N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 435.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(dimethylsulfamoyl)-4-methylanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 24635519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).